5-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 490950
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(CN(C(=O)c2cnc(C#N)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-13(2)17-12-22(8-7-18(24)23(17)11-14-3-4-14)19(25)15-5-6-16(9-20)21-10-15/h5-6,10,13-14,17H,3-4,7-8,11-12H2,1-2H3
• InChIKey: AJPFLZBAZXFQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5640395
• LogD (pH = 7.4): 1.5640404
• Log P: 1.5640404
• 摩尔折射率: 93.9095 cm^3
• 极化性: 35.96776 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4